1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea

C17H18FN3OS — CID 135846361

IUPAC1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
SMILESCC/C(=N\NC(=S)NCc1ccccc1)c1cc(F)ccc1O
InChIInChI=1S/C17H18FN3OS/c1-2-15(14-10-13(18)8-9-16(14)22)20-21-17(23)19-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H2,19,21,23)/b20-15+
InChIKeyRDXIHQONIBOZHX-HMMYKYKNSA-N
MW331.42 g/mol
LogP3.31
Rot. Bonds5

About 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea

1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea (PubChem CID 135846361) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
PubChem CID135846361
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
SMILESCC/C(=N\NC(=S)NCc1ccccc1)c1cc(F)ccc1O
InChIInChI=1S/C17H18FN3OS/c1-2-15(14-10-13(18)8-9-16(14)22)20-21-17(23)19-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H2,19,21,23)/b20-15+
InChIKeyRDXIHQONIBOZHX-HMMYKYKNSA-N
XLogP3.31
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135758728
4-ethyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135673781
1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
CID 135846338
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]cyclopropanecarboxamide
CID 135558237
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
2-(4-ethylphenoxy)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]acetamide
CID 135575981
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 7612843
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea
CID 135846510

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea (CID 135846361) is 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea is CC/C(=N\NC(=S)NCc1ccccc1)c1cc(F)ccc1O.
What is the InChIKey of 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea?
The InChIKey is RDXIHQONIBOZHX-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-2-15(14-10-13(18)8-9-16(14)22)20-21-17(23)19-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H2,19,21,23)/b20-15+.
What are the key properties of 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea?
1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea has a molecular weight of 331.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea is sourced from PubChem (CID 135846361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).